1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one

C27H29N5O2 — CID 58078604

IUPAC1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
SMILESC[C@@H]1CCN(C(=O)CCn2c(CO)nc3ccccc32)C[C@@H]1n1ccc2cnc3c(c21)C=CC3
InChIInChI=1S/C27H29N5O2/c1-18-9-12-30(26(34)11-14-31-23-8-3-2-6-22(23)29-25(31)17-33)16-24(18)32-13-10-19-15-28-21-7-4-5-20(21)27(19)32/h2-6,8,10,13,15,18,24,33H,7,9,11-12,14,16-17H2,1H3/t18-,24+/m1/s1
InChIKeyNGIHAQRURZGWHN-KOSHJBKYSA-N
MW455.56 g/mol
LogP3.95
Rot. Bonds5

About 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one

1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one (PubChem CID 58078604) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
PubChem CID58078604
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
SMILESC[C@@H]1CCN(C(=O)CCn2c(CO)nc3ccccc32)C[C@@H]1n1ccc2cnc3c(c21)C=CC3
InChIInChI=1S/C27H29N5O2/c1-18-9-12-30(26(34)11-14-31-23-8-3-2-6-22(23)29-25(31)17-33)16-24(18)32-13-10-19-15-28-21-7-4-5-20(21)27(19)32/h2-6,8,10,13,15,18,24,33H,7,9,11-12,14,16-17H2,1H3/t18-,24+/m1/s1
InChIKeyNGIHAQRURZGWHN-KOSHJBKYSA-N
XLogP3.95
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one
CID 58078617
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 58078712
[1-[3-[2-(hydroxymethyl)benzimidazol-1-yl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118783915
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 74237269
3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one
CID 126442985
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
CID 74234254
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
CID 46986943
3-(benzimidazol-1-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918787
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylpropan-1-one
CID 138810476
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 118779128
N-[[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]methyl]cyclopropanecarboxamide
CID 16969925

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one (CID 58078604) is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one is C[C@@H]1CCN(C(=O)CCn2c(CO)nc3ccccc32)C[C@@H]1n1ccc2cnc3c(c21)C=CC3.
What is the InChIKey of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one?
The InChIKey is NGIHAQRURZGWHN-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-9-12-30(26(34)11-14-31-23-8-3-2-6-22(23)29-25(31)17-33)16-24(18)32-13-10-19-15-28-21-7-4-5-20(21)27(19)32/h2-6,8,10,13,15,18,24,33H,7,9,11-12,14,16-17H2,1H3/t18-,24+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one?
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one has a molecular weight of 455.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one is sourced from PubChem (CID 58078604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).